2-[3-(3-fluorophenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]acetamide

• ChemBase编号: 362646
• 分子式: C24H24FN5O3
• 平均质量: 449.4774632
• 单一同位素质量: 449.18631787
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(Cc1n[nH]c(c1)C)C)c1cc(F)ccc1)Cc1cnccc1
• Canonical SMILES: Fc1cccc(c1)C1(CC(=O)N(Cc2n[nH]c(c2)C)C)CC(=O)N(C1=O)Cc1cccnc1
• InChI: InChI=1S/C24H24FN5O3/c1-16-9-20(28-27-16)15-29(2)21(31)11-24(18-6-3-7-19(25)10-18)12-22(32)30(23(24)33)14-17-5-4-8-26-13-17/h3-10,13H,11-12,14-15H2,1-2H3,(H,27,28)
• InChIKey: KXVDCNHYVSACTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3-fluorophenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]acetamide
• IUPAC传统名: 2-[3-(3-fluorophenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]acetamide
• 别名: 2-[3-(3-fluorophenyl)-2,5-dioxo-1-(3-pyridinylmethyl)-3-pyrrolidinyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.4828825
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1149966
• LogD (pH = 7.4): 1.1859343
• Log P: 1.1869384
• 摩尔折射率: 119.8302 cm^3
• 极化性: 45.230797 Å^3
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.15
• LOG S: -5.54
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 7